CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7274_s0_p0_t0 (3267)

Formula C₆H₁₀N₂O₄

MW 174.16

InChIKey NRXIKWMTVXPVEF-HWRAKNHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.55

logP -0.0083

PSA 110.48

MR 40.892

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.19159

PM7_Total_Energy_ev -2425.91548

PM7_Electronic_Energy_ev -12062.15928

PM7_Dipole_Debye 3.62214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.759

PM7_LUMO_Energy_ev -0.094

PM7_COSMO_Area_square_ang 198.74

PM7_COSMO_Volue_cubic_ang 202.4

PM7_Electron_Affinity_ev 0.094

PM7_Ionization_Energy_ev 9.759

PM7_Energy_Gap_ev 9.665

PM7_Global_Hardness_ev 4.8325

PM7_Global_Softness_ev 0.20693222969477496

PM7_Chemical_Potential_ev -4.9265

PM7_Electronigativity_ev 4.9265

PM7_Back_Donation_Energy_ev -1.208125

PM7_Electrophilicity_ev 2.5111642265907914

OPENEYE_Name (2~{S})-2-methanimidamidopentanedioic acid

SMILES C(=N)NC(C(=O)O)CCC(=O)O

Canonical_SMILES OC(=O)[C@@H](NC=N)CCC(=O)O

InChI 1/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/f/h7-9,11H

InChI_3D 1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/t4-/m0/s1

AuxInfo 1/1/N:5,4,1,6,2,3,7,8,9,11,10,12/E:(9,10)(11,12)/F:5,4,1,6,2,3,7,8,11,9,12,10/rA:22cCCCCCCNNOOOOHHHHHHHHHH/rB:;;s2;s4;s3s5;w1;s1s6;d2;d3;s2;s3;s1;s4;s4;s5;s5;s6;s7;s8;s11;s12;/rC:;1.5,4.3301,0;-.866,2.2321,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,5.1962,0;-1.7321,1.7321,0;2.5,4.3301,0;-.866,3.2321,0;.5,0,0;.567,3.7141,0;1.433,3.2141,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.25,-1.299,0;-1,.866,0;2.75,4.7631,0;-1.299,3.4821,0;

Duplicates ChEBI7274_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7274_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7274_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7274_s0_p0_t0.sdf

Formula	C₆H₁₀N₂O₄
MW	174.16
InChIKey	NRXIKWMTVXPVEF-HWRAKNHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.55
logP	-0.0083
PSA	110.48
MR	40.892
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.19159
PM7_Total_Energy_ev	-2425.91548
PM7_Electronic_Energy_ev	-12062.15928
PM7_Dipole_Debye	3.62214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.759
PM7_LUMO_Energy_ev	-0.094
PM7_COSMO_Area_square_ang	198.74
PM7_COSMO_Volue_cubic_ang	202.4
PM7_Electron_Affinity_ev	0.094
PM7_Ionization_Energy_ev	9.759
PM7_Energy_Gap_ev	9.665
PM7_Global_Hardness_ev	4.8325
PM7_Global_Softness_ev	0.20693222969477496
PM7_Chemical_Potential_ev	-4.9265
PM7_Electronigativity_ev	4.9265
PM7_Back_Donation_Energy_ev	-1.208125
PM7_Electrophilicity_ev	2.5111642265907914
OPENEYE_Name	(2~{S})-2-methanimidamidopentanedioic acid
SMILES	C(=N)NC(C(=O)O)CCC(=O)O
Canonical_SMILES	OC(=O)[C@@H](NC=N)CCC(=O)O
InChI	1/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/f/h7-9,11H
InChI_3D	1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
AuxInfo	1/1/N:5,4,1,6,2,3,7,8,9,11,10,12/E:(9,10)(11,12)/F:5,4,1,6,2,3,7,8,11,9,12,10/rA:22cCCCCCCNNOOOOHHHHHHHHHH/rB:;;s2;s4;s3s5;w1;s1s6;d2;d3;s2;s3;s1;s4;s4;s5;s5;s6;s7;s8;s11;s12;/rC:;1.5,4.3301,0;-.866,2.2321,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,5.1962,0;-1.7321,1.7321,0;2.5,4.3301,0;-.866,3.2321,0;.5,0,0;.567,3.7141,0;1.433,3.2141,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.25,-1.299,0;-1,.866,0;2.75,4.7631,0;-1.299,3.4821,0;
Duplicates	ChEBI7274_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7274_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7274_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7274_s0_p0_t0.sdf